Title: Alpha-pinene oxidation by OH: simulations of laboratory experiments
Authors: Capouet, Manu
Peeters, Jozef
Noziere, Barbara
Muller, Jean-Francois # ×
Issue Date: Jan-2004
Publisher: European geosciences union
Series Title: Atmospheric chemistry and physics vol:4 pages:2285-2311
Abstract: This paper presents a state-of-the-art gas-phase mechanism for the degradation of alpha-pinene by OH and its validation by box model simulations of laboratory measurements. It is based on the near-explicit mechanisms for the oxidation of alpha-pinene and pinonaldehyde by OH proposed by Peeters and co-workers. The extensive set of alpha-pinene photooxidation experiments performed in presence as well as in absence of NO by Noziere et al. (1999a) is used to test the mechanism. The comparison of the calculated vs measured concentrations as a function of time shows that the levels of OH, NO, NO2 and light are well reproduced in the model. Noting the large scatter in the experimental results as well as the difficulty to retrieve true product yields from concentrations data, a methodology is proposed for comparing the model and the data. The model succeeds in reproducing the average apparent yields of pinonaldehyde, acetone, total nitrates and total PANs in the experiments performed in presence of NO. In absence of NO, pinonaldehyde is fairly well reproduced, but acetone is largely underestimated. The dependence of the product yields on the concentration of NO and alpha-pinene is investigated, with a special attention on the influence of the multiple competitions of reactions affecting the peroxy radicals in the mechanism. We show that the main oxidation channels differ largely according to photochemical conditions. E. g. the pinonaldehyde yield is estimated to be about 10% in the remote atmosphere and up to 60% in very polluted areas. We stress the need for additional theoretical/laboratory work to unravel the chemistry of the primary products as well as the ozonolysis and nitrate-initiated oxidation of alpha-pinene.
ISSN: 1680-7316
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

Files in This Item:

There are no files associated with this item.

Request a copy


All items in Lirias are protected by copyright, with all rights reserved.

© Web of science